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Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [2];  [3];  [3];  [4];  [1];  [4];  [1]
  1. ORNL
  2. S. N. Bose National Centre for Basic Sciences, Kolkata, India
  3. Max-Planck-Institut fur Feskorperforschung, Stuttgart, Germany
  4. University of Cincinnati
+ Show Author Affiliations
Using a combined local density functional theory (DFT-LDA) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting tran- sition temperature Tc of five single-layer hole-doped cuprate superconductors with experimentally very different Tc max is investigated. The parameters of a 3-band Hubbard model are obtained using the LDA and the downfolding N th-order muffin-tin orbital technique. QMC calculations on 4-site clusters show that the d-wave transition temperature Tc depends strongly on the parameters. No transition is found for the LDA-based parameters, but modest changes restore the transition.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences (CNMS); Center for Computational Sciences
Sponsoring Organization:
DOE Office of Science; SC USDOE - Office of Science (SC)
DOE Contract Number:
AC05-00OR22725
OSTI ID:
958813
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 3 Vol. 78; ISSN 1098-0121
Country of Publication:
United States
Language:
English

References (27)

Calculation of Coulomb-interaction parameters for La 2 CuO 4 using a constrained-density-functional approach journal May 1989
Electronic structure of La 2 CuO 4 in the self-interaction-corrected density-functional formalism journal March 1992
Quantum cluster theories journal October 2005
Structure of the Pairing Interaction in the Two-Dimensional Hubbard Model journal February 2006
Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe journal January 1989
Self-interaction-corrected electronic structure of La 2 CuO 4 journal May 1993
Band-Structure Trend in Hole-Doped Cuprates and Correlation with T c max journal July 2001
Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides journal February 2008
Nonlocal dynamical correlations of strongly interacting electron systems journal September 1998
Spin susceptibility representation of the pairing interaction for the two-dimensional Hubbard model journal April 2007
What can be learned about highTc from local density theory? journal June 1988
Muffin-tin orbitals of arbitrary order journal December 2000
Antiferromagnetic to superconducting phase transition in the hole- and electron-doped Hubbard model at zero temperature journal July 2006
Parameters of a Hubbard Hamiltonian to describe superconducting Cu oxides journal December 1988
Quantum Monte Carlo algorithm for nonlocal corrections to the dynamical mean-field approximation journal October 2001
Competition between Antiferromagnetism and Superconductivity in High- T c Cuprates journal April 2005
Electronic structure of the high-temperature oxide superconductors journal April 1989
Insulating Ferromagnetism in L a 4 B a 2 C u 2 O 10 : An Ab Initio Wannier Function Analysis journal September 2002
Angle-resolved photoemission studies of the cuprate superconductors journal April 2003
Dynamical cluster approximation: Nonlocal dynamics of correlated electron systems journal May 2000
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Systematic Study of d -Wave Superconductivity in the 2D Repulsive Hubbard Model journal November 2005
Cuprate parameters from numerical Wannier functions journal October 1990
LDA energy bands, low-energy hamiltonians, t′, t″, t⊥ (k), and J⊥ journal December 1995
Anomalous superconductivity and its competition with antiferromagnetism in doped Mott insulators journal May 2008
A coherent three-dimensional Fermi surface in a high-transition-temperature superconductor journal October 2003
Pairing interaction in the two-dimensional Hubbard model studied with a dynamic cluster quantum Monte Carlo approximation journal September 2006

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